2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 213697
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCn1cncc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCn1cncc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H29N3O5/c1-4-16-12-21(29)31-23-17-6-7-24(2,3)32-18(17)13-19(22(16)23)30-14-20(28)26-8-5-10-27-11-9-25-15-27/h9,11-13,15H,4-8,10,14H2,1-3H3,(H,26,28)
• InChIKey: SQWWOLPKBDNQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164269607
• PubChem CID: 4868788

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.775884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7223564
• LogD (pH = 7.4): 2.1865273
• Log P: 2.2551925
• 摩尔折射率: 119.935 cm^3
• 极化性: 45.989372 Å^3
• 极化表面积: 91.68 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds